GENERAL INFO

Title: 000209299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -998.021393639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6316 2.2700 2.5600 3.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4029 -136.9669 -147.6729 -6.9522 -8.2169 -4.4564

JOB |

Energies

Energy Value Units
SCF Done: -998.021447537 Eh
Zero-point correction 0.403024 Eh
Thermal correction to Energy 0.423814 Eh
Thermal correction to Enthalpy 0.424758 Eh
Thermal correction to Gibbs Free Energy 0.354241 Eh
Sum of electronic and zero-point Energies -997.618423 Eh
Sum of electronic and thermal Energies -997.597634 Eh
Sum of electronic and thermal Enthalpies -997.596690 Eh
Sum of electronic and thermal Free Energies -997.667206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5914 -2.8271 -1.9384 3.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9582 -140.6838 -143.9238 7.6982 6.4650 -6.0162

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